24748051
  -OEChem-10051721003D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.8873   -2.9498    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    2.5072    0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -0.2386    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.7859    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3067   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.2237    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7464   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    1.7554   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.6874   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.2500   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -2.0213    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -0.1464   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -2.4177    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.8557   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -1.4804   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.5107    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.1049    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.3556    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.6753    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.4608   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    1.1625   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.3734    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    1.9970    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.1858   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.1314   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    1.9987    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    2.6881   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.2925   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -3.4534    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.6260   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.3739   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -1.8013   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.9976    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    0.7488    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -3.8164    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    2.0626   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    2.8770    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOCCSEDGBYCYLS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NCCC1=CC=C(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2

> <INCHI_KEY>
DOCCSEDGBYCYLS-UHFFFAOYSA-N

> <FORMULA>
C14H21NO

> <MOLECULAR_WEIGHT>
219.3226

> <EXACT_MASS>
219.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980247906685582

> <JCHEM_AVERAGE_POLARIZABILITY>
26.341948116911187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2-cyclohexylphenol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.9012850733052487

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768760053719905

> <JCHEM_PKA_STRONGEST_BASIC>
9.761871379225692

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
67.4589

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$